(2S)-2-hydroxy-3-methylsulfonylpropanoic acid

C4H8O5S — CID 88603665

IUPAC(2S)-2-hydroxy-3-methylsulfonylpropanoic acid
SMILESCS(=O)(=O)C[C@@H](O)C(=O)O
InChIInChI=1S/C4H8O5S/c1-10(8,9)2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
InChIKeyAXUHZLHGHHSQHB-GSVOUGTGSA-N
MW168.17 g/mol
LogP-1.52
Rot. Bonds3

About (2S)-2-hydroxy-3-methylsulfonylpropanoic acid

(2S)-2-hydroxy-3-methylsulfonylpropanoic acid (PubChem CID 88603665) has the molecular formula C4H8O5S and a molecular weight of 168.17 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-methylsulfonylpropanoic acid
PubChem CID88603665
Molecular FormulaC4H8O5S
Molecular Weight168.17 g/mol
Exact Mass168.01
IUPAC Name(2S)-2-hydroxy-3-methylsulfonylpropanoic acid
SMILESCS(=O)(=O)C[C@@H](O)C(=O)O
InChIInChI=1S/C4H8O5S/c1-10(8,9)2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
InChIKeyAXUHZLHGHHSQHB-GSVOUGTGSA-N
XLogP-1.52
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-methylsulfonylbut-3-en-2-ol
CID 115817465
2-amino-3-methylsulfonylpropanoic acid;hydrochloride
CID 138111044
4-hydroxy-2-(methylsulfonylmethyl)butanoic acid
CID 117236986
1-amino-2-methylsulfonylethanol
CID 151548996
(2R)-2-hydroxy-3-methylsulfonylpropanimidamide
CID 134558608
3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid
CID 64631382
(2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid
CID 99990825
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
CID 107839386
2-hydroxyheptanoic acid
CID 2750949
(2S)-2-methyl-3-methylsulfonylpropanamide
CID 57086977
2,3-dihydroxypropanoic acid
CID 175601105
(2S)-2-hydroxy-3-methylsulfanylpropanoic acid
CID 59794223

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-methylsulfonylpropanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-methylsulfonylpropanoic acid (CID 88603665) is (2S)-2-hydroxy-3-methylsulfonylpropanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-methylsulfonylpropanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-methylsulfonylpropanoic acid is CS(=O)(=O)C[C@@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-methylsulfonylpropanoic acid?
The InChIKey is AXUHZLHGHHSQHB-GSVOUGTGSA-N. The full InChI is InChI=1S/C4H8O5S/c1-10(8,9)2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1.
What are the key properties of (2S)-2-hydroxy-3-methylsulfonylpropanoic acid?
(2S)-2-hydroxy-3-methylsulfonylpropanoic acid has a molecular weight of 168.17 g/mol, XLogP of -1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-methylsulfonylpropanoic acid is sourced from PubChem (CID 88603665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).